4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazepane

C11H14ClFN2S — CID 105383521

IUPAC4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazepane
SMILESFc1c(CCl)ccnc1N1CCCSCC1
InChIInChI=1S/C11H14ClFN2S/c12-8-9-2-3-14-11(10(9)13)15-4-1-6-16-7-5-15/h2-3H,1,4-8H2
InChIKeyOSEAVCXAFYVHSA-UHFFFAOYSA-N
MW260.76 g/mol
LogP2.90
Rot. Bonds2

About 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazepane

4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazepane (PubChem CID 105383521) has the molecular formula C11H14ClFN2S and a molecular weight of 260.76 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazepane
PubChem CID105383521
Molecular FormulaC11H14ClFN2S
Molecular Weight260.76 g/mol
Exact Mass260.06
IUPAC Name4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazepane
SMILESFc1c(CCl)ccnc1N1CCCSCC1
InChIInChI=1S/C11H14ClFN2S/c12-8-9-2-3-14-11(10(9)13)15-4-1-6-16-7-5-15/h2-3H,1,4-8H2
InChIKeyOSEAVCXAFYVHSA-UHFFFAOYSA-N
XLogP2.90
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazepane?
The IUPAC name of 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazepane (CID 105383521) is 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazepane.
What is the SMILES notation for 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazepane?
The canonical SMILES for 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazepane is Fc1c(CCl)ccnc1N1CCCSCC1.
What is the InChIKey of 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazepane?
The InChIKey is OSEAVCXAFYVHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2S/c12-8-9-2-3-14-11(10(9)13)15-4-1-6-16-7-5-15/h2-3H,1,4-8H2.
What are the key properties of 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazepane?
4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazepane has a molecular weight of 260.76 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-1,4-thiazepane is sourced from PubChem (CID 105383521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).